Geometry & MOs

Info

ID:	168850
PubChem CID:	75027674
Reduced:	FS2Cl3O3N6H16C29 (1)
Stoich.:	AB2C3D3E6F16G29 (1)
Weight, g/mol:	326.118591
ΔH_f, kcal/mol:	93.24
Dipole, Da:	6.89
IP(EA), eV:	-8.83(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chlorophenyl)-1-(4-piperazin-1-ylphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(SC(=C2)NC(=O)CCl)C3=NN=C4N3N=C(C(=CC5=CC(=CC=C5)[N+](=O)[O-])S4)C6=CC(=C(C=C6Cl)Cl)F

DOS

IR

Vibrations